1-[2-(4-methylpentyl)morpholin-4-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 863341
• Molecular Formular: C16H27N3O2
• Molecular Mass: 293.40448
• Monoisotopic Mass: 293.21032712
• SMILES: N1(C(=O)CCn2nccc2)CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)CCn1cccn1)C
• InChI: InChI=1S/C16H27N3O2/c1-14(2)5-3-6-15-13-18(11-12-21-15)16(20)7-10-19-9-4-8-17-19/h4,8-9,14-15H,3,5-7,10-13H2,1-2H3
• InChIKey: HNUKFFWIEWGTFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methylpentyl)morpholin-4-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(4-methylpentyl)morpholin-4-yl]-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 2-(4-methylpentyl)-4-[3-(1H-pyrazol-1-yl)propanoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0976985
• LogD (pH = 7.4): 2.0978317
• Log P: 2.0978334
• Molar Refractivity: 93.7299 cm^3
• Polarizability: 32.251606 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.0
• LOG S: -2.93
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6